Chemoinformatics : concepts, methods, and tools for drug discovery / edited by Jurgen Bajorath. -- (Methods in molecular biology ; v. 275). -- Humana Press, 2004 |
Contents
索书号:58.17/M592/v.275
1. Molecular Similarity Measures 1
2. Evaluation of Molecular Similarity and Molecular Diversity Methods Using Biological Activity Data 51
3. A Web-Based Chemoinformatics System for Drug Discovery 65
4. Application of Chemoinformatics to High throughput Screening: Practical Considerations 85
5. Strategies for the Identification and Generation of Informative Compound Sets 111
6. Methods for Applying the Quantitative Structure-Activity Relationship Paradigm 131
7. 3D-LogP: An Alignment-Free 3D Description of Local Lipophilicity for QSAR Studies 214
8. Derivation and Applications of Molecular Descriptors Based on Approximate Surface Area 261
9. Cell-Based Partitioning 279
10. Partitioning in Binary-Transformed Chemical Descriptor Spaces 291
11. Comparison of Methods Based on Diversity and Similarity for Molecular Selection and the Analysis of Drug Discovery Data 301
12. Using Recursive Partitioning Analysis to Evaluate Compound Selection Methods 317
13. Designing Combinatorial Libraries Optimized on Multiple Objectives 335
14. Approaches to Target Class Combinatorial Library Design 355
15. Simulated Annealing: An Effective Stochastic Optimization Approach to Computational Library Design 379
16. Genetic Algorithms for Classification of Olfactory Stimulants 399
17. How to Describe Chirality and Conformational flexibiligy 427
18. Novel Scoring Methods in Virtual Ligand Screening 439
19. Prediction of Drug-like Molecular Properties: Modeling Cytochrome P450 Interactions 449